4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid

C24H23F3N4O4S — CID 155834150

IUPAC4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2S.C2HF3O2/c1-27-18-7-4-16(5-8-18)13-25-10-11-28-20(15-25)22-19-9-6-17(14-26(19)24-23-22)21-3-2-12-29-21;3-2(4,5)1(6)7/h2-9,12,14,20H,10-11,13,15H2,1H3;(H,6,7)
InChIKeyAANFOOPUKCNNGO-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.67
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid

4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155834150) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID155834150
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2S.C2HF3O2/c1-27-18-7-4-16(5-8-18)13-25-10-11-28-20(15-25)22-19-9-6-17(14-26(19)24-23-22)21-3-2-12-29-21;3-2(4,5)1(6)7/h2-9,12,14,20H,10-11,13,15H2,1H3;(H,6,7)
InChIKeyAANFOOPUKCNNGO-UHFFFAOYSA-N
XLogP4.67
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid (CID 155834150) is 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is AANFOOPUKCNNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.C2HF3O2/c1-27-18-7-4-16(5-8-18)13-25-10-11-28-20(15-25)22-19-9-6-17(14-26(19)24-23-22)21-3-2-12-29-21;3-2(4,5)1(6)7/h2-9,12,14,20H,10-11,13,15H2,1H3;(H,6,7).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid?
4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 520.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).